tetradecane-6,6-dithiol

C14H30S2 — CID 54417735

IUPACtetradecane-6,6-dithiol
SMILESCCCCCCCCC(S)(S)CCCCC
InChIInChI=1S/C14H30S2/c1-3-5-7-8-9-11-13-14(15,16)12-10-6-4-2/h15-16H,3-13H2,1-2H3
InChIKeyVYPOLQJTQKGDCH-UHFFFAOYSA-N
MW262.53 g/mol
LogP5.87
Rot. Bonds11

About tetradecane-6,6-dithiol

tetradecane-6,6-dithiol (PubChem CID 54417735) has the molecular formula C14H30S2 and a molecular weight of 262.53 g/mol. Its IUPAC name is tetradecane-6,6-dithiol.

Molecular Properties

Compound Nametetradecane-6,6-dithiol
PubChem CID54417735
Molecular FormulaC14H30S2
Molecular Weight262.53 g/mol
Exact Mass262.18
IUPAC Nametetradecane-6,6-dithiol
SMILESCCCCCCCCC(S)(S)CCCCC
InChIInChI=1S/C14H30S2/c1-3-5-7-8-9-11-13-14(15,16)12-10-6-4-2/h15-16H,3-13H2,1-2H3
InChIKeyVYPOLQJTQKGDCH-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.53
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hexacosane-11,11-dithiol
CID 91479109
undecane-6,6-dithiol
CID 154290055
3-methylnonane-3-thiol
CID 170848773
1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol
CID 88835498
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
8-hexyl-8-pentylhexadecane
CID 521602
9,9-dioctyloctadecane
CID 19690418
5-undecyltridecane-1,5,13-trithiol
CID 56992537
9-pentyltricosane-1,9,23-trithiol
CID 57145783
7-undecylpentadecane-1,7,15-trithiol
CID 57194068
heptane-4,4-dithiol
CID 154237484

Frequently Asked Questions

What is the IUPAC name of tetradecane-6,6-dithiol?
The IUPAC name of tetradecane-6,6-dithiol (CID 54417735) is tetradecane-6,6-dithiol.
What is the SMILES notation for tetradecane-6,6-dithiol?
The canonical SMILES for tetradecane-6,6-dithiol is CCCCCCCCC(S)(S)CCCCC.
What is the InChIKey of tetradecane-6,6-dithiol?
The InChIKey is VYPOLQJTQKGDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S2/c1-3-5-7-8-9-11-13-14(15,16)12-10-6-4-2/h15-16H,3-13H2,1-2H3.
What are the key properties of tetradecane-6,6-dithiol?
tetradecane-6,6-dithiol has a molecular weight of 262.53 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecane-6,6-dithiol is sourced from PubChem (CID 54417735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).